4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one

C7H11BrN2O — CID 14711368

IUPAC4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]c(C)c(Br)c1=O
InChIInChI=1S/C7H11BrN2O/c1-3-4-10-7(11)6(8)5(2)9-10/h9H,3-4H2,1-2H3
InChIKeyISDQHTKXBYRRAO-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.66
Rot. Bonds2

About 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one

4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one (PubChem CID 14711368) has the molecular formula C7H11BrN2O and a molecular weight of 219.08 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one
PubChem CID14711368
Molecular FormulaC7H11BrN2O
Molecular Weight219.08 g/mol
Exact Mass218.01
IUPAC Name4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one
SMILESCCCn1[nH]c(C)c(Br)c1=O
InChIInChI=1S/C7H11BrN2O/c1-3-4-10-7(11)6(8)5(2)9-10/h9H,3-4H2,1-2H3
InChIKeyISDQHTKXBYRRAO-UHFFFAOYSA-N
XLogP1.66
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one (CID 14711368) is 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one is CCCn1[nH]c(C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one?
The InChIKey is ISDQHTKXBYRRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O/c1-3-4-10-7(11)6(8)5(2)9-10/h9H,3-4H2,1-2H3.
What are the key properties of 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one?
4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one has a molecular weight of 219.08 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 14711368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).